GENERAL INFO

Title: 000177267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.28511971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4298 -2.7470 3.1751 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6648 -146.5767 -150.2360 -55.9254 8.2796 -5.7596

JOB |

Energies

Energy Value Units
SCF Done: -1136.28495418 Eh
Zero-point correction 0.513352 Eh
Thermal correction to Energy 0.541949 Eh
Thermal correction to Enthalpy 0.542893 Eh
Thermal correction to Gibbs Free Energy 0.448450 Eh
Sum of electronic and zero-point Energies -1135.771602 Eh
Sum of electronic and thermal Energies -1135.743006 Eh
Sum of electronic and thermal Enthalpies -1135.742061 Eh
Sum of electronic and thermal Free Energies -1135.836505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 3.6629 -1.9837 4.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6530 -145.1540 -153.2654 56.3848 11.3539 -2.7102

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